ID: ALA4867618

Max Phase: Preclinical

Molecular Formula: C18H19FN4O4

Molecular Weight: 374.37

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O)c3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C18H19FN4O4/c1-26-10-4-2-9(3-5-10)11-6-23(17-13(11)16(20)21-8-22-17)18-15(25)14(19)12(7-24)27-18/h2-6,8,12,14-15,18,24-25H,7H2,1H3,(H2,20,21,22)/t12-,14-,15-,18-/m1/s1

Standard InChI Key:  JELNYEPCFIVSTC-SCFUHWHPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 374.37

Molecular Weight (Monoisotopic): 374.1390

AlogP: 1.28

#Rotatable Bonds: 4

Polar Surface Area: 115.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.30

CX Basic pKa: 6.37

CX LogP: 1.10

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: 0.38

References

1. Bouton J, Furquim d'Almeida A, Maes L, Caljon G, Van Calenbergh S, Hulpia F..  (2021)  Synthesis and evaluation of 3'-fluorinated 7-deazapurine nucleosides as antikinetoplastid agents.,  216  [PMID:33667845] [10.1016/j.ejmech.2021.113290]

Source

Source(1):

• Scientific Literature